7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one

C21H25NO5 — CID 632895

IUPAC7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(N(C)C)CC2
InChIInChI=1S/C21H25NO5/c1-22(2)15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-16(23)17(24)11-14(13)15/h7,9-11,15H,6,8H2,1-5H3,(H,23,24)
InChIKeyDCNCBOJMQDCDNC-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.99
Rot. Bonds4

About 7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one

7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one (PubChem CID 632895) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one.

Molecular Properties

Compound Name7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
PubChem CID632895
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(N(C)C)CC2
InChIInChI=1S/C21H25NO5/c1-22(2)15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-16(23)17(24)11-14(13)15/h7,9-11,15H,6,8H2,1-5H3,(H,23,24)
InChIKeyDCNCBOJMQDCDNC-UHFFFAOYSA-N
XLogP2.99
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-N-methylacetamide
CID 4244902
(7S)-7-(dimethylamino)-3-hydroxy-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 162851607
(7S)-10-hydroxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 14832010
5,13,14,15-tetramethoxy-N,N-dimethyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-8-amine
CID 632120
N-methyl-N-(1,2,3,9-tetramethoxy-10-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide
CID 5203914
10-ethoxy-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 4587108
7-hydroxy-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 633058
(7S)-7-(dimethylcarbamoylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-10-carboxylic acid
CID 175249271
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
(8R)-5,13,14,15-tetramethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-8-ol
CID 24754568
(7S)-3-hydroxy-1,2,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 14413737

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The IUPAC name of 7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one (CID 632895) is 7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one.
What is the SMILES notation for 7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The canonical SMILES for 7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one is COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(N(C)C)CC2.
What is the InChIKey of 7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
The InChIKey is DCNCBOJMQDCDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-22(2)15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-16(23)17(24)11-14(13)15/h7,9-11,15H,6,8H2,1-5H3,(H,23,24).
What are the key properties of 7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one?
7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one has a molecular weight of 371.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-10-hydroxy-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one is sourced from PubChem (CID 632895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).